(3S)-1-[(1-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 862679
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n1n(cc(n1)CN1C[C@H](CC1)O)C1CCN(c2cc(ncn2)N(C)C)CC1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1nnn(c1)C1CCN(CC1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C18H28N8O/c1-23(2)17-9-18(20-13-19-17)25-7-3-15(4-8-25)26-11-14(21-22-26)10-24-6-5-16(27)12-24/h9,11,13,15-16,27H,3-8,10,12H2,1-2H3/t16-/m0/s1
• InChIKey: UHHMGIPOFVWJNR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[(1-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[(1-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• 别名: (3S)-1-[(1-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846585
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.0531247
• LogD (pH = 7.4): 0.36800876
• Log P: 0.59257346
• 摩尔折射率: 117.8673 cm^3
• 极化性: 39.06948 Å^3
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.26
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 5